1-(1-thiophen-3-ylethylamino)isoquinoline-3-carboxylic acid

C16H14N2O2S — CID 62844593

IUPAC1-(1-thiophen-3-ylethylamino)isoquinoline-3-carboxylic acid
SMILESCC(Nc1nc(C(=O)O)cc2ccccc12)c1ccsc1
InChIInChI=1S/C16H14N2O2S/c1-10(12-6-7-21-9-12)17-15-13-5-3-2-4-11(13)8-14(18-15)16(19)20/h2-10H,1H3,(H,17,18)(H,19,20)
InChIKeyUOJUYEUFWFQBTJ-UHFFFAOYSA-N
MW298.37 g/mol
LogP4.17
Rot. Bonds4

About 1-(1-thiophen-3-ylethylamino)isoquinoline-3-carboxylic acid

1-(1-thiophen-3-ylethylamino)isoquinoline-3-carboxylic acid (PubChem CID 62844593) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is 1-(1-thiophen-3-ylethylamino)isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-(1-thiophen-3-ylethylamino)isoquinoline-3-carboxylic acid
PubChem CID62844593
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC Name1-(1-thiophen-3-ylethylamino)isoquinoline-3-carboxylic acid
SMILESCC(Nc1nc(C(=O)O)cc2ccccc12)c1ccsc1
InChIInChI=1S/C16H14N2O2S/c1-10(12-6-7-21-9-12)17-15-13-5-3-2-4-11(13)8-14(18-15)16(19)20/h2-10H,1H3,(H,17,18)(H,19,20)
InChIKeyUOJUYEUFWFQBTJ-UHFFFAOYSA-N
XLogP4.17
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-thiophen-3-ylethylamino)isoquinoline-3-carboxylic acid?
The IUPAC name of 1-(1-thiophen-3-ylethylamino)isoquinoline-3-carboxylic acid (CID 62844593) is 1-(1-thiophen-3-ylethylamino)isoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-(1-thiophen-3-ylethylamino)isoquinoline-3-carboxylic acid?
The canonical SMILES for 1-(1-thiophen-3-ylethylamino)isoquinoline-3-carboxylic acid is CC(Nc1nc(C(=O)O)cc2ccccc12)c1ccsc1.
What is the InChIKey of 1-(1-thiophen-3-ylethylamino)isoquinoline-3-carboxylic acid?
The InChIKey is UOJUYEUFWFQBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S/c1-10(12-6-7-21-9-12)17-15-13-5-3-2-4-11(13)8-14(18-15)16(19)20/h2-10H,1H3,(H,17,18)(H,19,20).
What are the key properties of 1-(1-thiophen-3-ylethylamino)isoquinoline-3-carboxylic acid?
1-(1-thiophen-3-ylethylamino)isoquinoline-3-carboxylic acid has a molecular weight of 298.37 g/mol, XLogP of 4.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-thiophen-3-ylethylamino)isoquinoline-3-carboxylic acid is sourced from PubChem (CID 62844593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).